First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)₆ Prussian Blue Analogue

• Main Authors: Chuankun Zhang, Haiming Huang, Shijun Luo
• Format: Article
• Language: English
• Published: MDPI AG 2019-04-01
• Series: Applied Sciences
• Subjects: half-metallic material; first principles; Prussian blue analogue; pressure
• Online Access: https://www.mdpi.com/2076-3417/9/8/1607
• ISSN: 2076-3417

The structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)₆ under external pressure ranges from 0 to 40 GPa were studied by first principles calculations. In the range of pressure from 0 to 35 GPa, GaFe(CN)₆ not only has the half-metallic characteristics of 100% spin polarization, but also has stable mechanical properties. The external pressure has no obvious effect on the crystal structure and anisotropy of GaFe(CN)₆, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)₆ disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values.